Bromine in PDB 7uz1: Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide.

The structure of Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide., PDB code: 7uz1 was solved by P.M.Danby, A.Jeong, L.Sim, R.P.Sweeney, J.F.Wardman, R.Karimi, A.Geissner, L.J.Worrall, N.C.J.Strynadka, S.G.Withers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.30 / 1.58
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.088, 168.088, 95.548, 90, 90, 120
R / Rfree (%)	18.9 / 21.2

The binding sites of Bromine atom in the Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide. (pdb code 7uz1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide., PDB code: 7uz1:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:41.5 occ:1.00 BR5 A:OM0501 0.0 41.5 1.0 C5A A:OM0501 1.9 32.6 1.0 H2 A:OM0501 2.6 32.1 1.0 C5 A:OM0501 2.8 29.6 1.0 C1 A:OM0501 2.9 34.1 1.0 H4 A:OM0501 2.9 34.3 1.0 HD2 A:TYR322 3.0 29.1 1.0 C6 A:OM0501 3.1 32.3 1.0 OE1 A:GLU387 3.2 44.3 1.0 HZ3 A:TRP361 3.3 27.0 1.0 OE2 A:GLU387 3.3 41.6 1.0 CD A:GLU387 3.4 39.9 1.0 CD2 A:TYR322 3.4 30.8 1.0 HH2 A:TRP361 3.6 26.3 1.0 HE2 A:TYR322 3.6 30.0 1.0 CE2 A:TYR322 3.8 29.6 1.0 O6 A:OM0501 3.8 34.4 1.0 O A:HOH612 3.8 36.4 1.0 CZ3 A:TRP361 3.9 27.5 1.0 H3 A:OM0501 4.0 32.1 1.0 HB3 A:TYR322 4.0 24.9 1.0 CH2 A:TRP361 4.1 25.0 1.0 HG2 A:GLU387 4.2 31.6 1.0 C2 A:OM0501 4.2 29.9 1.0 H1 A:OM0501 4.2 34.9 0.0 O A:HOH606 4.3 33.6 1.0 CG A:TYR322 4.3 25.3 1.0 C4 A:OM0501 4.3 26.5 1.0 HE2 A:PHE441 4.3 23.6 1.0 CG A:GLU387 4.4 30.3 1.0 H6 A:OM0501 4.5 30.4 1.0 CB A:TYR322 4.7 24.6 1.0 H10 A:OM0501 4.7 27.7 1.0 CE2 A:PHE441 4.7 23.9 1.0 C3 A:OM0501 4.7 27.8 1.0 H8 A:OM0501 4.8 27.9 1.0 HZ A:PHE441 4.8 23.9 1.0 HG3 A:GLU387 4.8 31.6 1.0 CZ A:TYR322 4.8 31.5 1.0 CZ A:PHE441 4.9 23.9 1.0 HD1 A:TRP425 5.0 27.3 1.0

Bromine binding site 2 out of 2 in the Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Beta-Glycosidase From Sulfolobus Solfataricus in Complex with C5A-Bromo-Valienide. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:43.9 occ:1.00 BR5 B:OM0501 0.0 43.9 1.0 C5A B:OM0501 1.9 33.1 1.0 H2 B:OM0501 2.6 33.1 1.0 C5 B:OM0501 2.8 31.0 1.0 C1 B:OM0501 2.9 37.5 1.0 H4 B:OM0501 2.9 36.1 1.0 HD2 B:TYR322 3.0 31.6 1.0 C6 B:OM0501 3.1 32.6 1.0 OE1 B:GLU387 3.2 46.8 1.0 OE2 B:GLU387 3.3 41.1 1.0 HZ3 B:TRP361 3.3 30.2 1.0 CD B:GLU387 3.4 43.5 1.0 CD2 B:TYR322 3.4 31.7 1.0 HH2 B:TRP361 3.5 29.8 1.0 HE2 B:TYR322 3.7 31.9 1.0 O B:HOH603 3.7 38.3 1.0 O6 B:OM0501 3.8 36.5 1.0 CE2 B:TYR322 3.8 32.7 1.0 H3 B:OM0501 3.9 33.0 1.0 HB3 B:TYR322 4.0 30.3 1.0 CZ3 B:TRP361 4.0 32.8 1.0 CH2 B:TRP361 4.1 27.6 1.0 HG2 B:GLU387 4.2 38.8 1.0 O B:HOH627 4.2 33.3 1.0 C2 B:OM0501 4.2 31.5 1.0 H1 B:OM0501 4.2 36.5 0.0 C4 B:OM0501 4.3 26.9 1.0 HE2 B:PHE441 4.3 26.4 1.0 CG B:TYR322 4.3 30.1 1.0 CG B:GLU387 4.4 39.0 1.0 H6 B:OM0501 4.5 32.0 1.0 CB B:TYR322 4.6 29.5 1.0 CE2 B:PHE441 4.7 26.0 1.0 C3 B:OM0501 4.7 29.0 1.0 H8 B:OM0501 4.7 29.1 1.0 H10 B:OM0501 4.7 28.2 1.0 HZ B:PHE441 4.8 27.5 1.0 HG3 B:GLU387 4.9 38.8 1.0 CZ B:TYR322 4.9 30.6 1.0 CZ B:PHE441 5.0 29.3 1.0

P.M.Danby, A.Jeong, L.Sim, R.P.Sweeney, J.F.Wardman, R.Karimi, A.Geissner, L.J.Worrall, J.P.Reid, N.C.J.Strynadka, S.Withers. Vinyl Halide-Modified Unsaturated Cyclitols Are Mechanism-Based Glycosidase Inhibitors. Angew.Chem.Int.Ed.Engl. 01258 2023.
ISSN: ESSN 1521-3773
PubMed: 36940280
DOI: 10.1002/ANIE.202301258